SFERA Archivio dei prodotti della Ricerca dell'Università di Ferrara

CIMIRAGLIA, Renzo
 Distribuzione geografica
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Continente #
NA - Nord America 7.790
EU - Europa 1.859
AS - Asia 1.458
SA - Sud America 6
AF - Africa 4
OC - Oceania 1
Totale 11.118
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Nazione #
US - Stati Uniti d'America 7.784
CN - Cina 871
UA - Ucraina 677
DE - Germania 482
TR - Turchia 380
GB - Regno Unito 273
SG - Singapore 164
FI - Finlandia 158
SE - Svezia 107
IT - Italia 92
FR - Francia 21
BE - Belgio 15
PL - Polonia 13
JP - Giappone 12
IN - India 11
HK - Hong Kong 7
CA - Canada 6
EG - Egitto 4
KR - Corea 4
RU - Federazione Russa 4
BR - Brasile 3
VN - Vietnam 3
AR - Argentina 2
BG - Bulgaria 2
CH - Svizzera 2
CZ - Repubblica Ceca 2
HU - Ungheria 2
ID - Indonesia 2
NL - Olanda 2
NO - Norvegia 2
AT - Austria 1
CO - Colombia 1
DK - Danimarca 1
IE - Irlanda 1
IL - Israele 1
IR - Iran 1
IS - Islanda 1
KZ - Kazakistan 1
NZ - Nuova Zelanda 1
RO - Romania 1
TW - Taiwan 1
Totale 11.118
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Città #
Woodbridge 1.192
Fairfield 921
Jacksonville 783
Houston 761
Chandler 681
Ann Arbor 528
Seattle 345
Ashburn 341
Wilmington 324
Cambridge 290
Izmir 248
Nanjing 210
Princeton 154
Boardman 143
San Diego 138
Beijing 95
Singapore 92
Shenyang 72
Nanchang 62
Addison 50
Tianjin 48
Hebei 45
Changsha 40
Jiaxing 38
New York 38
Los Angeles 35
Shanghai 28
Redwood City 27
Jinan 24
Zhengzhou 24
Ferrara 23
Mountain View 23
Kunming 20
London 20
Norwalk 19
Falls Church 17
Indiana 16
Ningbo 16
Brussels 15
Des Moines 14
Helsinki 14
Orange 13
Auburn Hills 12
Guangzhou 12
Tappahannock 11
Warsaw 11
Munich 10
San Mateo 10
Changchun 9
Milan 9
Dearborn 7
Hangzhou 7
Philadelphia 7
Andover 6
Hong Kong 6
Taizhou 6
Yellow Springs 6
Acton 5
Frankfurt am Main 5
Redmond 5
Turin 5
Walnut 5
Bremen 4
Istanbul 4
Lanzhou 4
San Francisco 4
Santa Clara 4
Tokyo 4
Toronto 4
Washington 4
Ahmedabad 3
Bend 3
Bologna 3
Chicago 3
Chiswick 3
Hanover 3
Heidelberg 3
Kilburn 3
Rio De Janeiro 3
Shenzhen 3
Southwark 3
Verona 3
Ancona 2
Budapest 2
Buffalo 2
Camden 2
Cormeilles-en-Parisis 2
Corrientes 2
Edinburgh 2
Florence 2
Gangbuk-gu 2
Hounslow 2
Islington 2
Jakarta 2
Marseille 2
Olomouc 2
Oslo 2
Pisa 2
Plymouth 2
Radomsko 2
Totale 8.245
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Nome #
Molecular trapping of nuclei produced in neutrino capture reactions 139
The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study 136
Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds? 132
A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine 128
Assessment of Multireference Perturbation Methods for Chemical Reaction Barrier Heights 127
A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states 126
Application of a “charge-averaged” second order Multireference Perturbation Theory strategy to the study of a model Mixed-Valence compound. 126
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan 124
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems 119
A multireference perturbation theory study on the vertical electronic spectrum of thiophene 118
Third-order multireference perturbation theory: the n-electron valence state perturbation theory approach 118
The calculation of the correlation energy in ground and excited states: the n-electron valence state perturbation theory approach. 118
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach 117
FRODO program for Mathematica 117
An ab initio multireference perturbation theory study on the manganese dimer. 115
Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde and acetone 114
Ab initio quasi-relativistic calculations on angular momentum and magnetic couplings of molecular electronic states. 113
A priori complete active space self consistent field localized orbitals: an application on linear polyenes 113
A convenient decontraction procedure of internally contracted state-specific multireference algorithms 113
A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case 112
A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state 110
Photoionization of furan from the ground and excited electronic states 110
Energy and radiative properties of the low-lying NaRb states 108
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant 108
An application of second-order n-electron valence state perturbation theory to the calculation of excited states 108
New perspectives in multireference perturbation theory: the n-electron valence state approach 107
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions 106
A theoretical study of BeN linear chains: Variational and perturbative approaches 105
N-electron valence state perturbation theory: a spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants 104
On the relative merits of non-orthogonal and orthogonal Valence Bond methods illustrated on the hydrogen molecule 103
Multireference perturbation CI IV. Selection procedure for one-electron properties 102
Calibration of the n-electron valence state perturbation theory approach 102
Multireference perturbation C.I. I. Extrapolation procedures with CAS or selected zero-order spaces 101
Correlation energy, thermal energy and entropy effects in stabilizing different secondary structures of peptides 99
Multireference perturbation C.I. III. Fast evaluation of the one-particle density matrix 98
null 98
Electronic structure investigation of the evanescent AtO+ ion. 98
The problem of interoperability: a common data format for Quantum Chemistry codes 98
The use of local orbitals in multireference calculations 97
Local orbitals for quasi-degenerate systems 96
Diagrammatic formulation of the second-order many-body multipartitioning perturbation theory 94
Charge-displacement analysis for excited states 94
Multiple complete active space self-consistent field solutions 94
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes. 94
DALTON Release 2 Program 93
Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme 93
Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program 93
Geometry optimization within a localized CAS-SCF approach 92
Dynamical photoionization observables of the CS molecule: The role of electron correlation 91
FORTRAN interface for code interoperability in Quantum chemistry: The Q5cost library 91
Simplified treatment of organic substituents in SCF-CI calculations. The methyl group 91
The low-lying states of the scandium dimer 90
Multireference perturbation theory can predict a false ground state 90
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model 89
DALTON2011 Program 88
Theoretical investigations on the solvation process - II. The monohydrated associates of some three-membered ring molecules 87
Non-orthogonal and orthogonal valence bond wavefunctions in the hydrogen molecule: the diabatic view 87
null 85
Multipole expansions of the electrostatic molecular potential 84
Adiabatic and Diabatic Basis Sets in molecular Calculations 83
Developments in the n-electron valence state perturbation theory 81
null 79
Many-body multireference Moeller-Plesset and Epstein-Nesbet perturbation theory: fast evaluation of second-order energy contributions 78
NEVPT2 perturbation theory: applications to valence and Rydberg excited states of formaldehyde. 76
Kmonodim: a Program for the Numerical Solution of the One-Dimensional Schroedinger Equation 75
A Theoretical study on the dissociation reaction of dioxirane: H2CO2 to H2 + CO2 74
A novel perturbation-based CAS-SCF algorithm: application to the direct calculation of localized orbitals 73
Merging multireference perturbation and density-functional theories by means of range separations: Potential curves for Be2, Mg2 and Ca2 73
Base‐induced reactions of isothiazolium salts with active 5‐methyl or 5‐methylene groups 73
Non adiabatic interactions in the symmetric ring opening process of dioxirane 73
The evaluation of non adiabatic matrix elements. A comparison of different approximations applied to LiH X-A ^1\Sigma^+ 71
Introduction of n-electron valence states for multireference perturbation theory 69
Nonempirical investigations on the azomethine group. 1. The effect of the conjugation with a phenyl ring. A comparison of the electronic structure of the ground and lowest excited states in benzaldimine and N- phenylformaldimine 69
A theoretical study of the phosphorescence lifetimes of H_2CO, CH_3CHO and (CH_3)_2CO 69
A preliminary ab initio investigation of the fate of the oxirane cation after vertical ionization of the oxirane molecule 68
Theoretical investigations on the solvation process. III. STO double-zeta SCF calculations on the hydrated proton H5O2+ 68
Ground state of the Mo2, W2 and MoCr molecules: a second and third order multireference perturbation theory study 67
Mechanism of thermal Z/E isomerization of substituted N-benzylidenanilines. Nature of the activated complex with an sp-hybridized nitrogen atom 67
The cis- trans thermal and photochemical interconversion mechanism in the diimide N-oxide. A comparison of the results obtainable with different ab initio calculation techniques 67
Study of homonuclear diatomic molecules containing multiple bonds using the NEV-PT perturbation theory. 67
Ab initio study of the photodissociation of nitrosoalkanes and nitrosamines 66
Theoretical description of the conformation and the tautomerism of progabide 66
Multireference perturbation configuration interaction. V. Third-order energy contributions in the Moller-Plesset and Epstein-Nesbet partitions. 65
Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement - An ab initio study 64
X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s -> sigma* resonance: Experiment and theory. 64
The origin of lambda doubling effect for the B1Pi and D1Pi states of NaK 63
Contracted and supercontracted basis sets in the theoretical treatment of coordination compounds: the cyclopentadienyl anion and ferrocene 63
On the free energy changes of a solution in light absorption or emission processes 62
Comments on the diabatic representation 62
Can hexazine (N_6) be stable? 61
Mechanism of thermal {Z/E} isomerization of aromatic azo compounds- Relation between rotation and inversion states. 61
Ab initio evaluation of absorption and emission transitions for molecular solutes, including separate consideration of orientational and inductive solvent effects 61
Quantum wavepacket dynamics for the ^1\Sigma^+ states of Boron Hydride 60
Study of correlation holes. II. CI calculations on model polyatomic systems 60
An ab initio study of the structure and electronic spectrum of 1,2-dithiete and 1,2-dithiin. 60
null 59
On the A1Π-X1Σ+ transition in BH: Λ-doubling and vibrational structure Ab initio calculations 59
Constant-atomic-final-state filtering of dissociative states in the O1s->sigma* core excitation in O_2 58
Structure and tautomerism om maleic hydrazide 58
A Theoretical description of the trans- cis conversion in the lowest excited states of diimide. A comparison of different methods for the calculation of excited state wave functions 57
Totale 8.952
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Categoria #
all - tutte 50.016
article - articoli 0
book - libri 0
conference - conferenze 0
curatela - curatele 0
other - altro 0
patent - brevetti 0
selected - selezionate 0
volume - volumi 600
Totale 50.616
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Totale Lug Ago Sett Ott Nov Dic Gen Feb Mar Apr Mag Giu
2019/20201.847 0 74 67 349 131 266 177 243 145 250 106 39
2020/20211.434 146 99 108 180 44 187 19 207 22 190 171 61
2021/20221.416 38 140 125 24 75 111 71 76 60 114 132 450
2022/20231.445 168 69 36 180 234 259 10 149 198 12 76 54
2023/2024510 82 112 14 16 32 47 14 16 7 12 6 152
2024/2025220 79 141 0 0 0 0 0 0 0 0 0 0
Totale 11.233